A New, Self-Contained Asymptotic Correction Scheme to Exchange-Correlation Potentials for Time-Dependent Density Functional Theory

Journal of Physical Chemistry A

Volumn 107, Issue 47, 2003, Pages 10154-10158

  Hirata, So ^a   Zhan, Chang Guo ^a,b   Aprà, Edoardo ^a   Windus, Theresa L ^a   Dixon, David A ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b University of Kentucky   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BAND POSITIONS; EXCHANGE-CORRELATION POTENTIALS; ORBITAL ENERGIES; QUANTUM CHEMISTRY;

BENZENE; ELECTRON ENERGY LEVELS; IONIZATION; METHANE; PROBABILITY DENSITY FUNCTION;

MOLECULAR DYNAMICS;

EID: 0344272181     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp035667x     Document Type: Article

References (56)

1. Runge, E.; Gross, E. K. U. Phys. Rev. Lett. 1984, 52, 997.
2. Gross, E. K. U.; Kohn, W. Adv. Quantum Chem. 1990, 21, 255.
3. Casida, M. E. In Recent Advances in Density Functional Methods; Chong, D. P., Ed.; World Scientific: Singapore, 1995; Part I, p 155.
4. Petersilka, M.; Gossmann, U. J.; Gross, E. K. U. Phys. Rev. Lett. 1996, 76, 1212.
5. Casida, M. E. In Accurate Description of Low-Lying Molecular States and Potential Energy Surfaces; Hoffmann, M. R., Dyall, K. G., Ed.; American Chemical Society: Washington, D. C., 2002; p 199.
6. Onida, G.; Reining, L.; Rubio, A. Rev. Mod. Phys. 2002, 74, 601.
7. Daniel, C. Coord. Chem. Rev. 2003, 238-239, 143.
8. Bauernschmitt, R.; Ahlrichs, R. Chem. Phys. Lett. 1996, 256, 454.
9. Jamorski, C.; Casida, M. E.; Salahub, D. R. J. Chem. Phys. 1996, 104, 5134.
10. Casida, M. E.; Jamorski, C; Casida, K. C; Salahub, D. R. J. Chem. Phys. 1998, 108, 4439.
11. Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 10180.
12. Casida, M. E.; Salahub, D. R. J. Chem. Phys. 2000, 113, 8918.
13. Schipper, P. R. T.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2000, 112, 1344.
14. Grüning, M.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J. J. Chem. Phys. 2001, 114, 652.
15. Zhan, C.-G.; Nichols, J. A.; Dixon, D. A. J. Phys. Chem. A 2003, 107, 4184.
16. NWChem, A Computational Chemistry Package for Parallel Computers, A Development Version; Pacific Northwest National Laboratory: Richland, WA, 2003.
17. van Leeuwen, R.; Baerends, E. J. Phys. Rev. A 1994, 49, 2421.
18. Hirata, S.; Head-Gordon, M. Chem. Phys. Lett. 1999, 302, 375.
19. Windus, T. L., unpublished.
20. Hirata, S.; Head-Gordon, M. Chem. Phys. Lett. 1999, 314, 291.
21. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
22. Turner, D. W.; Baker, C.; Baker, A. D.; Brundle, C. R. Molecular Photoelectron Spectroscopy; Wiley: New York, 1970.
23. Brundle, C. R.; Robin, M. B.; Kuebler, N. A.; Basch, H. J. Am. Chem. Soc. 1972, 94, 1451.
24. Bieri, G.; Åsbrink, L. J. Electron Spectrosc. Relat. Phenom. 1980, 20, 149.
25. Levy, M.; Perdew, J. P.; Sahni, V. Phys. Rev. A 1984, 30, 2745.
26. Almbladh, C.-O.; von Barth, U. Phys. Rev. B 1985, 31, 3231.
27. Garza, J.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2000, 112, 7880. Garza, J.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2000, 113, 6029. Garza, J.; Vargas, R.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2001, 114, 639. Garza, J.; Fahlstrom, C. A.; Vargas, R.; Nichols, J. A.; Dixon, D. A. In Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of Robert G. Parr; Sen, K. D., Ed.; World Scientific: Singapore, 2002; Chapter 50, pp 1508-1536.
28. Garza, J.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2000, 112, 7880. Garza, J.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2000, 113, 6029. Garza, J.; Vargas, R.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2001, 114, 639. Garza, J.; Fahlstrom, C. A.; Vargas, R.; Nichols, J. A.; Dixon, D. A. In Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of Robert G. Parr; Sen, K. D., Ed.; World Scientific: Singapore, 2002; Chapter 50, pp 1508-1536.
29. Garza, J.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2000, 112, 7880. Garza, J.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2000, 113, 6029. Garza, J.; Vargas, R.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2001, 114, 639. Garza, J.; Fahlstrom, C. A.; Vargas, R.; Nichols, J. A.; Dixon, D. A. In Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of Robert G. Parr; Sen, K. D., Ed.; World Scientific: Singapore, 2002; Chapter 50, pp 1508-1536.
30. Garza, J.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2000, 112, 7880. Garza, J.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2000, 113, 6029. Garza, J.; Vargas, R.; Nichols, J. A.; Dixon, D. A. J. Chem. Phys. 2001, 114, 639. Garza, J.; Fahlstrom, C. A.; Vargas, R.; Nichols, J. A.; Dixon, D. A. In Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of Robert G. Parr; Sen, K. D., Ed.; World Scientific: Singapore, 2002; Chapter 50, pp 1508-1536.
31. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules; Van Nostrand: New York, 1979.
32. Nielsen, E. S.; Jørgensen, P.; Oddershede, J. J. Chem. Phys. 1980, 73, 6238.
33. Taylor, S.; Wilden, D. G.; Comer, J. Chem. Phys. 1982, 70, 291.
34. Clouthier, D. J.; Ramsay, D. A. Annu. Rev. Phys. Chem. 1983, 34, 31.
35. Ben-Shlomo, S. B.; Kaldor, U. J. Chem. Phys. 1990, 92, 3680.
36. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 135.
37. Matsuzawa, N. N.; Mori, S.; Yano, E.; Okazaki, S.; Ishitani, A.; Dixon, D. A. In Advances In Resist Technology and Processing XVII; Houlihan, F. M., Ed.; Proc. SPIE 2000, 3999, 375. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. J. Phys. Chem. A 2001, 705, 4953. Dixon, D. A.; Matsuzawa, N. N.; Ishitani, A.; Uda, T. Phys. Status Solidi B 2001, 226, 69. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. In Advances In Resist Technology and Processing XVIII; Houlihan, F. M., Ed.; Proc. SPIE 2001, 4345, 396; Zhan, C.-G. ; Dixon, D. A.; Matsuzawa, N.; Ishitani, A.; Uda, T. J. Fluorine Chem. 2003, 122, 27.
38. Matsuzawa, N. N.; Mori, S.; Yano, E.; Okazaki, S.; Ishitani, A.; Dixon, D. A. In Advances In Resist Technology and Processing XVII; Houlihan, F. M., Ed.; Proc. SPIE 2000, 3999, 375. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. J. Phys. Chem. A 2001, 705, 4953. Dixon, D. A.; Matsuzawa, N. N.; Ishitani, A.; Uda, T. Phys. Status Solidi B 2001, 226, 69. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. In Advances In Resist Technology and Processing XVIII; Houlihan, F. M., Ed.; Proc. SPIE 2001, 4345, 396; Zhan, C.-G. ; Dixon, D. A.; Matsuzawa, N.; Ishitani, A.; Uda, T. J. Fluorine Chem. 2003, 122, 27.
39. Matsuzawa, N. N.; Mori, S.; Yano, E.; Okazaki, S.; Ishitani, A.; Dixon, D. A. In Advances In Resist Technology and Processing XVII; Houlihan, F. M., Ed.; Proc. SPIE 2000, 3999, 375. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. J. Phys. Chem. A 2001, 705, 4953. Dixon, D. A.; Matsuzawa, N. N.; Ishitani, A.; Uda, T. Phys. Status Solidi B 2001, 226, 69. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. In Advances In Resist Technology and Processing XVIII; Houlihan, F. M., Ed.; Proc. SPIE 2001, 4345, 396; Zhan, C.-G. ; Dixon, D. A.; Matsuzawa, N.; Ishitani, A.; Uda, T. J. Fluorine Chem. 2003, 122, 27.
40. Matsuzawa, N. N.; Mori, S.; Yano, E.; Okazaki, S.; Ishitani, A.; Dixon, D. A. In Advances In Resist Technology and Processing XVII; Houlihan, F. M., Ed.; Proc. SPIE 2000, 3999, 375. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. J. Phys. Chem. A 2001, 705, 4953. Dixon, D. A.; Matsuzawa, N. N.; Ishitani, A.; Uda, T. Phys. Status Solidi B 2001, 226, 69. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. In Advances In Resist Technology and Processing XVIII; Houlihan, F. M., Ed.; Proc. SPIE 2001, 4345, 396; Zhan, C.-G. ; Dixon, D. A.; Matsuzawa, N.; Ishitani, A.; Uda, T. J. Fluorine Chem. 2003, 122, 27.
41. Matsuzawa, N. N.; Mori, S.; Yano, E.; Okazaki, S.; Ishitani, A.; Dixon, D. A. In Advances In Resist Technology and Processing XVII; Houlihan, F. M., Ed.; Proc. SPIE 2000, 3999, 375. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. J. Phys. Chem. A 2001, 705, 4953. Dixon, D. A.; Matsuzawa, N. N.; Ishitani, A.; Uda, T. Phys. Status Solidi B 2001, 226, 69. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. In Advances In Resist Technology and Processing XVIII; Houlihan, F. M., Ed.; Proc. SPIE 2001, 4345, 396; Zhan, C.-G. ; Dixon, D. A.; Matsuzawa, N.; Ishitani, A.; Uda, T. J. Fluorine Chem. 2003, 122, 27.
42. Matsuzawa, N. N.; Mori, S.; Yano, E.; Okazaki, S.; Ishitani, A.; Dixon, D. A. In Advances In Resist Technology and Processing XVII; Houlihan, F. M., Ed.; Proc. SPIE 2000, 3999, 375. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. J. Phys. Chem. A 2001, 705, 4953. Dixon, D. A.; Matsuzawa, N. N.; Ishitani, A.; Uda, T. Phys. Status Solidi B 2001, 226, 69. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. In Advances In Resist Technology and Processing XVIII; Houlihan, F. M., Ed.; Proc. SPIE 2001, 4345, 396; Zhan, C.-G. ; Dixon, D. A.; Matsuzawa, N.; Ishitani, A.; Uda, T. J. Fluorine Chem. 2003, 122, 27.
43. Matsuzawa, N. N.; Mori, S.; Yano, E.; Okazaki, S.; Ishitani, A.; Dixon, D. A. In Advances In Resist Technology and Processing XVII; Houlihan, F. M., Ed.; Proc. SPIE 2000, 3999, 375. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. J. Phys. Chem. A 2001, 705, 4953. Dixon, D. A.; Matsuzawa, N. N.; Ishitani, A.; Uda, T. Phys. Status Solidi B 2001, 226, 69. Matsuzawa, N. N.; Ishitani, A.; Dixon, D. A.; Uda, T. In Advances In Resist Technology and Processing XVIII; Houlihan, F. M., Ed.; Proc. SPIE 2001, 4345, 396; Zhan, C.-G. ; Dixon, D. A.; Matsuzawa, N.; Ishitani, A.; Uda, T. J. Fluorine Chem. 2003, 122, 27.
44. Harshbarger, W. R.; Robin, M. B.; Lassettre, E. N. J. Electron. Spectrosc. Relat. Phenom. 1972, 1, 319.
45. Wilkinson, P. G. Can. J. Phys. 1956, 34, 596.
46. Bonneau, R.; Joussot-Dubien, J.; Bensasson, R. Chem. Phys. Lett. 1969, 3, 353.
47. Birks, J. B. Chem. Phys. Lett. 1969, 3, 567.
48. Koch, E. E.; Otto, A. Chem. Phys. Lett. 1972, 72, 476.
49. Pantos, E.; Philis, J.; Bolovinos, A. J. Mol. Spectrosc. 1978, 72, 36.
50. Lorentzon, J.; Malmqvist, P.-Å.; Fülscher, M.; Roos, B. O. Theor. Chim. Acta 1995, 91, 91.
51. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 709, 8218.
52. van Gisbergen, S. J. A.; Rosa, A.; Ricciardi, G.; Baerends, E. J. J. Chem. Phys. 1999, 111, 2499.
53. Rimington, C.; Mason, S. F.; Kennard, O. Spectrochim. Acta 1958, 12, 65.
54. Edwards, L.; Dolphin, D. H.; Gouterman, M.; Adler, A. D. J. Mol. Spectrosc. 1971, 38, 16.
55. Kim, B. F.; Bohandy, J. J. Mol. Spectrosc. 1978, 73, 332.
56. Nagashima, U.; Takada, T.; Ohno, K. J. Chem. Phys. 1986, 85, 4524.